NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (NP0186280)

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Record Information

Version

2.0

Created at

2022-09-04 02:04:29 UTC

Updated at

2022-09-04 02:04:29 UTC

NP-MRD ID

NP0186280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Description

(3,4,5-Trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. (3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is found in Polygala glomerata. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides (3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516392D          

 55 58  0  0  0  0            999 V2000
    4.2231    6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -5.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -5.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -3.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -2.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    4.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    5.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    6.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 31 42  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
    7.8087    1.8292   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    0.8523    0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -0.4963    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916   -0.9050   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -2.2110   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -2.7628   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -2.3009    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.1083    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -0.1582    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -0.8723    1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.2990    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    1.5627    1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7350    1.5620    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    2.2225    0.0564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0521    2.1296   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    1.6156   -1.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2986    2.4680   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    3.7310   -1.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    1.6188   -2.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.3460   -3.1575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3770    0.0408   -4.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.2837   -4.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -0.5837   -2.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2750   -0.6462   -2.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.2060   -0.8795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7533    0.0460   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -0.4373    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -0.7268    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4757   -0.2786    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016   -0.3963    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8257    0.0004   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1113    0.2998   -1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6221    0.8122   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6515   -0.5948    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0105   -0.6972    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7183   -1.8864    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7764   -0.9957    1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2804   -1.4910    3.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554   -1.8991    4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218   -0.8889    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    3.7247    0.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3503    4.3090    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    3.9338    1.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8237    5.1041    1.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.7679    2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0058    2.5166    2.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -3.1602   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1618   -2.7425    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796   -3.7182    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358   -5.0677    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -1.4217    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8353    0.3599    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.6702    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2693    1.9534   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    3.8998   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    0.1690   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    0.6938   -5.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.1474   -4.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -1.3228   -5.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -1.5610   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.1133   -2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.0774   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -0.9774    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2229   -5.3171   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166   -5.7300    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631   -5.2682    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4500   -1.6316   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2084    0.1386   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6801   -0.6334   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6  7  2  0
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  8 10  1  0
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 45 46  1  0
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 49 50  1  0
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 50 53  2  0
 53 54  1  0
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 53  3  1  0
 47 12  1  0
 25 16  1  0
 42 31  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
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  6 60  1  0
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 12 64  1  6
 14 65  1  1
 17 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  6
 21 70  1  0
 21 71  1  0
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 25 75  1  1
 29 76  1  0
 30 77  1  0
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 35 79  1  0
 35 80  1  0
 35 81  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  6
 44 90  1  0
 45 91  1  6
 46 92  1  0
 47 93  1  1
 48 94  1  0
 49 95  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
 55 99  1  0
 55100  1  0
 55101  1  0
M  END


  Mrv1533004151516392D          

 55 58  0  0  0  0            999 V2000
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    4.4780    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2460   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -5.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -5.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -3.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -2.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    4.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    5.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    6.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 31 42  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O19/c1-45-20-11-18(12-21(46-2)32(20)49-5)7-9-26(39)51-16-25-28(41)30(43)31(44)35(52-25)55-36(17-38)34(29(42)24(15-37)54-36)53-27(40)10-8-19-13-22(47-3)33(50-6)23(14-19)48-4/h7-14,24-25,28-31,34-35,37-38,41-44H,15-17H2,1-6H3

> <INCHI_KEY>
NCOMQTOUSWASRA-UHFFFAOYSA-N

> <FORMULA>
C36H46O19

> <MOLECULAR_WEIGHT>
782.745

> <EXACT_MASS>
782.263329261

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.41635930603405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.5929188783333315

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.7564752225571

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.113812720684779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
257.04999999999995

> <JCHEM_REFRACTIVITY>
186.68869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       7.883  11.333   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.359   9.869   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.328   8.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.804   7.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.774   6.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.250   4.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.219   3.506   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.695   2.042   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.202   1.721   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.665   0.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.141  -0.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.110  -1.712   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.586  -3.176   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.556  -4.321   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.031  -5.786   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.971  -5.786   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.464  -6.106   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.247  -7.835   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.676 -10.546   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.050 -11.953   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.326 -10.546   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.146  -8.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.466  -9.896   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.319  -7.914   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.463  -8.944   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.928  -8.468   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.072  -9.499   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.537  -9.023   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.681 -10.053   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.146  -9.578   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.857  -7.517   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.321  -7.041   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.642  -5.534   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.712  -6.486   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.033  -4.980   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.888  -3.949   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.248  -6.962   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.049  -4.001   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.019  -5.145   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.573  -2.536   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.067  -2.216   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.604  -1.392   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.128   0.073   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.268   6.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.792   7.900   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.285   8.220   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.809   9.685   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.822   9.045   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.346  10.509   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.377  11.654   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   31                                                       
CONECT   43   14   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   12   48                                                  
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50    3   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5-Trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₆O₁₉

Average Mass

782.7450 Da

Monoisotopic Mass

782.26333 Da

IUPAC Name

(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Traditional Name

(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C36H46O19/c1-45-20-11-18(12-21(46-2)32(20)49-5)7-9-26(39)51-16-25-28(41)30(43)31(44)35(52-25)55-36(17-38)34(29(42)24(15-37)54-36)53-27(40)10-8-19-13-22(47-3)33(50-6)23(14-19)48-4/h7-14,24-25,28-31,34-35,37-38,41-44H,15-17H2,1-6H3

InChI Key

NCOMQTOUSWASRA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polygala glomerata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Anisole
Alkyl aryl ether
1,3-oxazinane
Aryl chloride
Aryl halide
Benzenoid
Oxazinane
Carbamic acid ester
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Carbonic acid derivative
Alkanolamine
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organochloride
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.22	ALOGPS
logP	0.59	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	257.05 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	186.69 m³·mol⁻¹	ChemAxon
Polarizability	78.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73157067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (NP0186280)

MOL for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D MOL for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D SDF for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

PDB for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D PDB for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

SMILES for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

INCHI for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

Structure for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D Structure for NP0186280 ((3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)